2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone

C21H22N4O5S — CID 133393594

IUPAC2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCS(=O)(=O)c1cccc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O5S/c1-31(29,30)19-8-4-7-18(21(19)25(27)28)23-9-11-24(12-10-23)20(26)13-15-14-22-17-6-3-2-5-16(15)17/h2-8,14,22H,9-13H2,1H3
InChIKeyPBPMTOCCFSIUOL-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.37
Rot. Bonds5

About 2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone

2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 133393594) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID133393594
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCS(=O)(=O)c1cccc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O5S/c1-31(29,30)19-8-4-7-18(21(19)25(27)28)23-9-11-24(12-10-23)20(26)13-15-14-22-17-6-3-2-5-16(15)17/h2-8,14,22H,9-13H2,1H3
InChIKeyPBPMTOCCFSIUOL-UHFFFAOYSA-N
XLogP2.37
TPSA116.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 31203028
2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone
CID 55809775
4-[2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 56511461
N-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133392995
2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 55829289
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 133393836
2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone
CID 99791369
1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 113076853
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[2-(1H-indol-3-yl)ethylamino]ethanone
CID 109002291
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 7661831
1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 113078739

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone (CID 133393594) is 2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone is CS(=O)(=O)c1cccc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is PBPMTOCCFSIUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-31(29,30)19-8-4-7-18(21(19)25(27)28)23-9-11-24(12-10-23)20(26)13-15-14-22-17-6-3-2-5-16(15)17/h2-8,14,22H,9-13H2,1H3.
What are the key properties of 2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone?
2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 442.50 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 133393594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).